LAMMPS (4 Jan 2019)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
       0            0   -1884.3081   -1884.3081    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79939            0    168.88404 
      10    1288.6115   -1989.6644   -1912.8422   -19456.353   -2734.6769    -15.60722    0.2017796            0    54.629557    3.1252289     -77.7067            0    14.933901   -5.8108542    843.92073   -180.43321            0    107.75934 
      20    538.95832   -1942.7037   -1910.5731   -10725.665   -2803.7395    7.9078296  0.077926657            0     81.61005   0.22951928     -57.5571            0    30.331204   -10.178049    878.99014   -159.69088            0     89.31512 
      30    463.09535   -1933.5765   -1905.9685   -33255.521   -2749.8591   -8.0154561  0.027628873            0     81.62739   0.11972409   -50.262289            0    20.820315   -9.6327029    851.88723   -149.49502            0    79.205749 
      40    885.49232   -1958.9126   -1906.1229    -4814.704    -2795.644    9.1506683   0.13747502            0    70.947988    0.2436053   -57.862679            0    19.076499   -11.141216    873.73896   -159.99392            0    92.434085 
      50    861.16622   -1954.4599   -1903.1204   -1896.7878   -2784.8448    3.8269901   0.15793272            0    79.851828    3.3492155   -78.066128            0    32.628996   -7.9565333    872.81832   -190.98567            0    114.75995 
      60    1167.7852    -1971.843   -1902.2241   -3482.6875   -2705.8632   -17.121673   0.22749075            0    44.507672     7.856086   -74.788945            0    16.256491   -4.6046463    835.83056   -188.33693            0    114.19414 
      70     1439.997   -1989.3024   -1903.4553    23845.434   -2890.7895    31.958869   0.26671726            0    85.758681    3.1803462   -71.002898            0     24.35711   -10.311314    905.86781   -175.38471            0    106.79648 
      80    502.39629   -1930.7545   -1900.8035   -20356.384   -2703.8111    -18.66263   0.11286065            0    99.804114    2.0329076   -76.171338            0     19.23692   -6.2786691    826.47429   -166.03132            0    92.539464 
      90    749.08722   -1946.9837   -1902.3259    17798.557   -2863.7579    42.068808   0.24338058            0    96.181716   0.96183793   -69.955449            0    24.615308    -11.58277    903.68837   -190.13841            0     120.6914 
     100    1109.6997   -1968.5874   -1902.4313   -4490.2776    -2755.896   -7.1232734   0.21757686            0    61.806176    7.0827207   -75.645383            0    20.114879   -6.2371839    863.56324   -198.56967            0    122.09951 
Loop time of 0.657427 on 1 procs for 100 steps with 21 atoms

Performance: 13.142 ns/day, 1.826 hours/ns, 152.108 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.59308    | 0.59308    | 0.59308    |   0.0 | 90.21
Neigh   | 0.020665   | 0.020665   | 0.020665   |   0.0 |  3.14
Comm    | 0.0015757  | 0.0015757  | 0.0015757  |   0.0 |  0.24
Output  | 0.00039387 | 0.00039387 | 0.00039387 |   0.0 |  0.06
Modify  | 0.04156    | 0.04156    | 0.04156    |   0.0 |  6.32
Other   |            | 0.000154   |            |       |  0.02

Nlocal:    21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1096 ave 1096 max 1096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1306 ave 1306 max 1306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1306
Ave neighs/atom = 62.1905
Neighbor list builds = 10
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
